Y15
概要
| 表記: | N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide |
| 組成式: | C25 H36 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 456.578 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2R)-2-cyano-1-phenylmethoxy-propan-2-yl]amino]-3-cyclohexyl-1-oxo-propan-2-yl]morpholine-4-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)N3CCOCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@](COCc1ccccc1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N |
| SMILES | CACTVS | 3.341 | C[C](COCc1ccccc1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | MQWUTQCRGGBPBT-WIOPSUGQSA-N |
